2-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-5-methoxy-4H-pyran-4-one

• ChemBase ID: 343967
• Molecular Formular: C16H14ClNO5
• Molecular Mass: 335.73906
• Monoisotopic Mass: 335.05605023
• SMILES: N1(C(=O)c2cc(=O)c(co2)OC)CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CC(C1)Oc1ccccc1Cl
• InChI: InChI=1S/C16H14ClNO5/c1-21-15-9-22-14(6-12(15)19)16(20)18-7-10(8-18)23-13-5-3-2-4-11(13)17/h2-6,9-10H,7-8H2,1H3
• InChIKey: RZPWCLOLZKBTQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-5-methoxy-4H-pyran-4-one
• IUPAC Traditional name: 2-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-5-methoxypyran-4-one
• Synonyms: 2-{[3-(2-chlorophenoxy)-1-azetidinyl]carbonyl}-5-methoxy-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.861555
• LogD (pH = 7.4): 1.861555
• Log P: 1.861555
• Molar Refractivity: 84.6332 cm^3
• Polarizability: 32.134747 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.61
• LOG S: -2.17
• Polar Surface Area: 68.98 Å^2
• Rotatable Bonds: 4